| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1537489 |
| ICSD id of parent bulk structure | ICSD 27395 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.415 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.621 |
| Band gap (HSE06) [eV] | 2.084 |
| Br2N2Ti2 (2BrNTi-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.42 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Br2N2Ti2, (2BrNTi-1) | -1.42 eV/atom |
| NBr2Ti2, (1NBr2Ti2-1) | -1.39 eV/atom |
| Ti2Br6, (2TiBr3-1) | -1.26 eV/atom |
| N3Ti4, (1N3Ti4-1) | -1.26 eV/atom |
| Ti2Br6, (2TiBr3-2) | -1.19 eV/atom |
| Ti2Br6, (2TiBr3-3) | -1.19 eV/atom |
| Ti2Br4, (2TiBr2-1) | -1.18 eV/atom |
| TiBr2, (1TiBr2-1) | -1.14 eV/atom |
| TiBr2, (1TiBr2-2) | -1.08 eV/atom |
| N2Ti3, (1N2Ti3-1) | -0.99 eV/atom |
| TiBr2, (1TiBr2-3) | -0.86 eV/atom |
| Br2Ti2, (2BrTi-1) | -0.60 eV/atom |
| NTi2, (1NTi2-1) | -0.59 eV/atom |
| Br2Ti2, (2BrTi-2) | -0.38 eV/atom |
| N14, (14N-1) | 1.65 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 148.06 | 42.31 | -0.00 |
| yy | 39.17 | 145.62 | -0.00 |
| xy | 0.00 | 0.00 | 133.25 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 106.11 N/m |
| Eigenvalue 1 | 133.25 N/m |
| Eigenvalue 2 | 187.56 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -0.32 | -7.24 | 0.00 |
| X | -0.00 | -9.91 | 0.00 |
| S | 1.37 | -2.01 | -0.59 |
| Y | -4.00 | -1.70 | 0.00 |
| kVBM | -0.32 | -7.24 | 0.00 |
| xx | yy | xy | |
| Band Gap | -4.38 | -0.19 | -0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -4.70 | -7.42 | 0.00 |
| X | -0.92 | -3.09 | 0.00 |
| S | -2.86 | -9.14 | 1.81 |
| Y | -2.66 | -4.18 | 0.00 |
| kCBM | -4.70 | -7.42 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.14 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.22 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.004 |
| Barrier height | > 149.6 meV |
| Distance to barrier | > 0.0185 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.19 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.25 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 144.0 meV |
| Distance to barrier | > 0.0185 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 2.08 |
| KVP: Direct band gap (HSE06) [eV] | 2.08 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.76 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.68 eV |
| ZTiij | ux | uy | uz |
| Px | 6.54 | -0.00 | 0.00 |
| Py | 0.00 | 7.78 | 0.00 |
| Pz | 0.00 | 0.00 | 0.61 |
| ZNij | ux | uy | uz |
| Px | -6.17 | -0.00 | -0.00 |
| Py | 0.00 | -5.90 | -0.00 |
| Pz | 0.00 | -0.00 | -0.34 |
| ZBrij | ux | uy | uz |
| Px | -0.37 | -0.00 | -0.00 |
| Py | 0.00 | -1.89 | 0.00 |
| Pz | -0.00 | -0.00 | -0.27 |
| ZTiij | ux | uy | uz |
| Px | 6.54 | 0.00 | 0.00 |
| Py | -0.00 | 7.78 | -0.00 |
| Pz | 0.00 | -0.00 | 0.61 |
| ZNij | ux | uy | uz |
| Px | -6.17 | -0.00 | -0.00 |
| Py | 0.00 | -5.90 | 0.00 |
| Pz | -0.00 | 0.00 | -0.34 |
| ZBrij | ux | uy | uz |
| Px | -0.37 | -0.00 | -0.00 |
| Py | 0.00 | -1.89 | 0.00 |
| Pz | 0.00 | -0.00 | -0.27 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 5.189 |
| Static interband polarizability at (y) [Å] | 6.519 |
| Static interband polarizability at (z) [Å] | 0.502 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 16.24 |
| Phonons only (y) | 54.13 |
| Phonons only (z) | 0.04 |
| Total (phonons + electrons) (x) | 21.43 |
| Total (phonons + electrons) (y) | 60.65 |
| Total (phonons + electrons) (z) | 0.54 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 1.95 |
| 1 | Ti | 1.95 |
| 2 | N | -1.42 |
| 3 | N | -1.42 |
| 4 | Br | -0.52 |
| 5 | Br | -0.52 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrNTi-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Br2N2Ti2 |
| Reduced formula | BrNTi |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 13.327 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrNTi/Br2N2Ti2-bbcb5bbdd462 |
| Old uid | Br2N2Ti2-bbcb5bbdd462 |
| Inversion symmetry | Yes |
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.621 |
| gap_dir | 0.621 |
| gap_dir_nosoc | 0.621 |
| Vacuum level [eV] | 4.021 |
| Fermi level [eV] | -1.973 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.084 |
| gap_dir_hse | 2.084 |
| Miscellaneous details | |
|---|---|
| vbm_hse | -2.738 |
| cbm_hse | -0.654 |
| Static interband polarizability at (x) [Å] | 5.189 |
| Static interband polarizability at (y) [Å] | 6.519 |
| Static interband polarizability at (z) [Å] | 0.502 |
| Static polarizability (phonons) (x) [Å] | 16.244 |
| Static polarizability (phonons + electrons) (x) [Å] | 21.433 |
| Static polarizability (phonons) (y) [Å] | 54.132 |
| Static polarizability (phonons + electrons) (y) [Å] | 60.651 |
| Static polarizability (phonons) (z) [Å] | 0.040 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.542 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -41.746 |
| ICSD id of parent bulk structure | ICSD 27395 |
| COD id of parent bulk structure | COD 1537489 |
| Magnetic state | NM |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.415 |
